logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NANOSIN-ZINC04254000

 MMsINC code: MMs02204358
Type: Neutral
Formula: C14H20N2O6
SMILES:   O1C(C(O)CO)C(O)C(O)C1Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C14H20N2O6/c1-7(18)15-8-2-4-9(5-3-8)16-14-12(21)11(20)13(22-14)10(19)6-17/h2-5,10-14,16-17,19-21H,6H2,1H3,(H,15,18)/t10-,11+,12+,13+,14+/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=121.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.322 g/mol  logS: -0.75284  SlogP: -1.1432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848924  Sterimol/B1: 2.70309  Sterimol/B2: 4.6986  Sterimol/B3: 4.86081
  Sterimol/B4: 5.4387  Sterimol/L: 15.948 
 
 Surface and Volume Properties
  Accessible surface: 558.357  Positive charged surface: 386.379  Negative charged surface: 171.978  Volume: 281
  Hydrophobic surface: 322.142  Hydrophilic surface: 236.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.